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Analogs

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Popular Name: (2S,4R)-2-[[3-furylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[3-furylmethyl(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 8.33 -35.58 1 3 1 35 236.335 4 ↓
Hi High (pH 8-9.5) 1.65 6.46 -7.23 0 3 0 33 235.327 4 ↓

Analogs

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Popular Name: (2S,4S)-2-[[3-furylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[3-furylmethyl(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 7.92 -41.55 1 3 1 35 236.335 4 ↓
Hi High (pH 8-9.5) 1.65 5.72 -8.06 0 3 0 33 235.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[3-furylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[3-furylmethyl(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 7.91 -38.46 1 3 1 35 236.335 4 ↓
Hi High (pH 8-9.5) 1.65 5.84 -5.71 0 3 0 33 235.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[3-furylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[3-furylmethyl(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 8.29 -34.57 1 3 1 35 236.335 4 ↓
Hi High (pH 8-9.5) 1.65 6.41 -6.44 0 3 0 33 235.327 4 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[3-furylmethyl(methyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[3-furylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 8.97 -35.91 1 3 1 35 250.362 5 ↓
Hi High (pH 8-9.5) 2.33 7.1 -7.11 0 3 0 33 249.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[3-furylmethyl(methyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[3-furylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 8.56 -41.85 1 3 1 35 250.362 5 ↓
Hi High (pH 8-9.5) 2.33 6.36 -7.96 0 3 0 33 249.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[3-furylmethyl(methyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[3-furylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 8.57 -41.26 1 3 1 35 250.362 5 ↓
Hi High (pH 8-9.5) 2.33 6.44 -7.9 0 3 0 33 249.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[3-furylmethyl(methyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[3-furylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 8.77 -39.14 1 3 1 35 250.362 5 ↓
Hi High (pH 8-9.5) 2.33 6.69 -5.67 0 3 0 33 249.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[3-furylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[3-furylmethyl(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 9.48 -39.47 1 3 1 35 264.389 6 ↓
Hi High (pH 8-9.5) 2.89 7.35 -5.68 0 3 0 33 263.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[3-furylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[3-furylmethyl(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 9.27 -40.4 1 3 1 35 264.389 6 ↓
Hi High (pH 8-9.5) 2.89 7.14 -7.01 0 3 0 33 263.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[3-furylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[3-furylmethyl(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 9.27 -42.06 1 3 1 35 264.389 6 ↓
Hi High (pH 8-9.5) 2.89 7.07 -7.94 0 3 0 33 263.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[3-furylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[3-furylmethyl(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 9.52 -39.39 1 3 1 35 264.389 6 ↓
Hi High (pH 8-9.5) 2.89 7.45 -5.65 0 3 0 33 263.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[3-furylmethyl(methyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[3-furyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 9.72 -36.54 1 3 1 35 278.416 5 ↓
Hi High (pH 8-9.5) 2.97 7.85 -7 0 3 0 33 277.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[3-furylmethyl(methyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[3-furyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 9.32 -42.58 1 3 1 35 278.416 5 ↓
Hi High (pH 8-9.5) 2.97 7.13 -7.87 0 3 0 33 277.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[3-furylmethyl(methyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[3-furyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 9.28 -42.44 1 3 1 35 278.416 5 ↓
Hi High (pH 8-9.5) 2.97 7.08 -7.77 0 3 0 33 277.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[3-furylmethyl(methyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[3-furyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 9.52 -39.99 1 3 1 35 278.416 5 ↓
Hi High (pH 8-9.5) 2.97 7.45 -5.55 0 3 0 33 277.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 9.14 -34.23 1 3 1 35 250.362 4 ↓
Hi High (pH 8-9.5) 1.87 7.28 -5.85 0 3 0 33 249.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 8.75 -38.76 1 3 1 35 250.362 4 ↓
Hi High (pH 8-9.5) 1.87 6.67 -5.91 0 3 0 33 249.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 9.73 -34.63 1 3 1 35 264.389 5 ↓
Hi High (pH 8-9.5) 2.55 7.88 -5.74 0 3 0 33 263.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-[(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 9.34 -39.33 1 3 1 35 264.389 5 ↓
Hi High (pH 8-9.5) 2.55 7.13 -6.31 0 3 0 33 263.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-[(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 9.31 -39.17 1 3 1 35 264.389 5 ↓
Hi High (pH 8-9.5) 2.55 7.12 -6.12 0 3 0 33 263.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-[(2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 9.76 -34.66 1 3 1 35 264.389 5 ↓
Hi High (pH 8-9.5) 2.55 7.85 -5.89 0 3 0 33 263.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[(2-methyl-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 10.32 -39.75 1 3 1 35 278.416 6 ↓
Hi High (pH 8-9.5) 3.11 8.19 -5.91 0 3 0 33 277.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[(2-methyl-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 10.08 -42.38 1 3 1 35 278.416 6 ↓
Hi High (pH 8-9.5) 3.11 7.91 -8.3 0 3 0 33 277.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[(2-methyl-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 10.07 -39.52 1 3 1 35 278.416 6 ↓
Hi High (pH 8-9.5) 3.11 7.88 -6.14 0 3 0 33 277.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[(2-methyl-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 10.3 -39.79 1 3 1 35 278.416 6 ↓
Hi High (pH 8-9.5) 3.11 8.24 -5.88 0 3 0 33 277.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 10.32 -40.49 1 3 1 35 292.443 5 ↓
Hi High (pH 8-9.5) 3.19 8.22 -5.74 0 3 0 33 291.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 10.15 -39.85 1 3 1 35 292.443 5 ↓
Hi High (pH 8-9.5) 3.19 7.97 -6.06 0 3 0 33 291.435 5 ↓

Parameters Provided:

ring.id = 116864
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 116864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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